2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole

C15H11N3O4 — CID 781498

IUPAC2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C15H11N3O4/c1-21-13-7-5-10(6-8-13)14-16-17-15(22-14)11-3-2-4-12(9-11)18(19)20/h2-9H,1H3
InChIKeyJXWDLEXZMIIVBN-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.32
Rot. Bonds4

About 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 781498) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID781498
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C15H11N3O4/c1-21-13-7-5-10(6-8-13)14-16-17-15(22-14)11-3-2-4-12(9-11)18(19)20/h2-9H,1H3
InChIKeyJXWDLEXZMIIVBN-UHFFFAOYSA-N
XLogP3.32
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 781498) is 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is JXWDLEXZMIIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-21-13-7-5-10(6-8-13)14-16-17-15(22-14)11-3-2-4-12(9-11)18(19)20/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 297.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 781498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).